[4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C33H43F2I2N9O — CID 90243882

IUPAC[4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(C1CCC(n2c(Nc3ccc(F)cc3F)nc3cnc(NC4CCC(N(I)I)CC4)nc32)CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C33H43F2I2N9O/c34-22-5-12-28(27(35)19-22)40-33-41-29-20-38-32(39-23-6-10-26(11-7-23)46(36)37)42-30(29)45(33)25-8-3-21(4-9-25)31(47)44-17-13-24(14-18-44)43-15-1-2-16-43/h5,12,19-21,23-26H,1-4,6-11,13-18H2,(H,40,41)(H,38,39,42)
InChIKeyITRREPRZXYRPLG-UHFFFAOYSA-N
MW873.57 g/mol
LogP7.39
Rot. Bonds8

About [4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 90243882) has the molecular formula C33H43F2I2N9O and a molecular weight of 873.57 g/mol. Its IUPAC name is [4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID90243882
Molecular FormulaC33H43F2I2N9O
Molecular Weight873.57 g/mol
Exact Mass873.16
IUPAC Name[4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESO=C(C1CCC(n2c(Nc3ccc(F)cc3F)nc3cnc(NC4CCC(N(I)I)CC4)nc32)CC1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C33H43F2I2N9O/c34-22-5-12-28(27(35)19-22)40-33-41-29-20-38-32(39-23-6-10-26(11-7-23)46(36)37)42-30(29)45(33)25-8-3-21(4-9-25)31(47)44-17-13-24(14-18-44)43-15-1-2-16-43/h5,12,19-21,23-26H,1-4,6-11,13-18H2,(H,40,41)(H,38,39,42)
InChIKeyITRREPRZXYRPLG-UHFFFAOYSA-N
XLogP7.39
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.57
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 90243882) is [4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is O=C(C1CCC(n2c(Nc3ccc(F)cc3F)nc3cnc(NC4CCC(N(I)I)CC4)nc32)CC1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of [4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is ITRREPRZXYRPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F2I2N9O/c34-22-5-12-28(27(35)19-22)40-33-41-29-20-38-32(39-23-6-10-26(11-7-23)46(36)37)42-30(29)45(33)25-8-3-21(4-9-25)31(47)44-17-13-24(14-18-44)43-15-1-2-16-43/h5,12,19-21,23-26H,1-4,6-11,13-18H2,(H,40,41)(H,38,39,42).
What are the key properties of [4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 873.57 g/mol, XLogP of 7.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-(2,4-difluoroanilino)-2-[[4-(diiodoamino)cyclohexyl]amino]purin-9-yl]cyclohexyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 90243882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).